8-cyclopropyl-7,7-dimethyl-6-phenylindeno[2,1-c]quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

C32H30IrNO2- — CID 167354689

About 8-cyclopropyl-7,7-dimethyl-6-phenylindeno[2,1-c]quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium

8-cyclopropyl-7,7-dimethyl-6-phenylindeno[2,1-c]quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 167354689) has the molecular formula C32H30IrNO2- and a molecular weight of 652.81 g/mol. Its IUPAC name is 8-cyclopropyl-7,7-dimethyl-6-phenylindeno[2,1-c]quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 8-cyclopropyl-7,7-dimethyl-6-phenylindeno[2,1-c]quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 167354689
• Molecular Formula: C32H30IrNO2-
• Molecular Weight: 652.81 g/mol
• Exact Mass: 653.19
• IUPAC Name: 8-cyclopropyl-7,7-dimethyl-6-phenylindeno[2,1-c]quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.CC1(C)c2c(cccc2C2CC2)-c2c1c(-c1[c-]cccc1)nc1ccccc21.[Ir]
• InChI: InChI=1S/C27H22N.C5H8O2.Ir/c1-27(2)24-19(17-15-16-17)12-8-13-21(24)23-20-11-6-7-14-22(20)28-26(25(23)27)18-9-4-3-5-10-18;1-4(6)3-5(2)7;/h3-9,11-14,17H,15-16H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: AKJSEZBISALMAO-LWFKIUJUSA-N
• XLogP: 7.92
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.81
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-7,7-dimethyl-6-phenylindeno[2,1-c]quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 8-cyclopropyl-7,7-dimethyl-6-phenylindeno[2,1-c]quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 167354689) is 8-cyclopropyl-7,7-dimethyl-6-phenylindeno[2,1-c]quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 8-cyclopropyl-7,7-dimethyl-6-phenylindeno[2,1-c]quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 8-cyclopropyl-7,7-dimethyl-6-phenylindeno[2,1-c]quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CC1(C)c2c(cccc2C2CC2)-c2c1c(-c1[c-]cccc1)nc1ccccc21.[Ir].

What is the InChIKey of 8-cyclopropyl-7,7-dimethyl-6-phenylindeno[2,1-c]quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is AKJSEZBISALMAO-LWFKIUJUSA-N. The full InChI is InChI=1S/C27H22N.C5H8O2.Ir/c1-27(2)24-19(17-15-16-17)12-8-13-21(24)23-20-11-6-7-14-22(20)28-26(25(23)27)18-9-4-3-5-10-18;1-4(6)3-5(2)7;/h3-9,11-14,17H,15-16H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of 8-cyclopropyl-7,7-dimethyl-6-phenylindeno[2,1-c]quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium?

8-cyclopropyl-7,7-dimethyl-6-phenylindeno[2,1-c]quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 652.81 g/mol, XLogP of 7.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopropyl-7,7-dimethyl-6-phenylindeno[2,1-c]quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 167354689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).